[molpro-user] How to define and use df_basis and ri_basis

[Huang, Wei]

Hi,

I defined basis set like:

basis
!set, orbital_basis_set
.......

set, cd_basis_set
......

set, xc_basis_set 
......

set, mp2_basis_set
....
End

dfit, basis_coul=cd_basis_set, basis_exch=xc_basis_set,
basis_mp2=mp2_basis_set
explicit, df_basis=mp2_basis_set, ri_basis=xc_basis_set

hf
ccsd(t)-f12a, NOCHECK, MAXIT=200

HF calculation is normal. CCSD calculation  got the error:

All pairs explicitly correlated. Number of r12-pairs:      435
 
 Cannot find default basis USERDEF for atom B
 Type=FIT
 Context=JKFIT

 Please specify a default basis or define basis sets for all atoms!

 GLOBAL ERROR fehler on processor   0  

How to define the df_basis and ri_basis in molpro and use it correctly?

Thanks,
Wei

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